2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C21H23N3O3S — CID 4148396

IUPAC2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCOc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-23-20(26)18(14-19(25)22-16-6-4-3-5-7-16)24(21(23)28)13-12-15-8-10-17(27-2)11-9-15/h3-11,18H,12-14H2,1-2H3,(H,22,25)
InChIKeyMWQLOLGYSOIVAQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.69
Rot. Bonds7

About 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 4148396) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID4148396
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCOc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-23-20(26)18(14-19(25)22-16-6-4-3-5-7-16)24(21(23)28)13-12-15-8-10-17(27-2)11-9-15/h3-11,18H,12-14H2,1-2H3,(H,22,25)
InChIKeyMWQLOLGYSOIVAQ-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3756271
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3140278
N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1389904
2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4531717
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3844987
N-(4-fluorophenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2892610
2-[(4S)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 40922337
N-(4-chlorophenyl)-2-[(4S)-1-(4-methoxyphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 28776817
ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907480
ethyl 4-[[2-[(4S)-1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907478
2-[1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4012319
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 72546898

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 4148396) is 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is MWQLOLGYSOIVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-23-20(26)18(14-19(25)22-16-6-4-3-5-7-16)24(21(23)28)13-12-15-8-10-17(27-2)11-9-15/h3-11,18H,12-14H2,1-2H3,(H,22,25).
What are the key properties of 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 397.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 4148396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).